CID 39958

Brn 1085081

Structural Information

Molecular Formula
C16H12INO3
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)I)C(=O)O
InChI
InChI=1S/C16H12INO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
InChIKey
RHILVRBEZGPKBY-UHFFFAOYSA-N
Compound name
2-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

392.98618 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.99346 171.1
[M+Na]+ 415.97540 173.5
[M-H]- 391.97890 170.3
[M+NH4]+ 411.02000 181.5
[M+K]+ 431.94934 176.2
[M+H-H2O]+ 375.98344 160.1
[M+HCOO]- 437.98438 186.5
[M+CH3COO]- 452.00003 179.0
[M+Na-2H]- 413.96085 163.1
[M]+ 392.98563 171.8
[M]- 392.98673 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe